Inorganic Solid Phases

CsSc[B2P3O11(OH)3] (H2CsScB2[PO4]3O[OH] rt) Crystal Structure

General Information

  • Phase Label(s): H2CsScB2[PO4]3O[OH] rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP168
  • Space Group: 52
  • Phase Prototype: H2CsScB2[PO4]3O[OH]
  • Measurement Detail(s): Guinier film (determination of cell parameters), automatic diffractometer; Rigaku AFC7 (determination of structural parameters), X-rays, Cu Kα1; λ = 0.154060 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, borate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 190 variables; 1521 reflections; I > 2σ(I), R = 0.044; wR = 0.115
  • Sample Detail(s): sample prepared from Sc2O3, CsOH, H3BO3, H3PO4, HCl, inductive coupled plasma method; 24.68 wt.% Cs, 8.61 wt.% Sc, 17.20 wt.% P, 3.99 wt.% B, powder (determination of cell parameters), single crystal, 0.1×0.2×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2CsScB2[PO4]3O[OH]
  • Alphabetic Formula: B2CsH2O[OH][PO4]3Sc
  • Published Formula: CsSc[B2P3O11(OH)3]
  • Refined Formula: B2CsH3O14P3Sc
  • Wyckoff Sequence: 52,e21
  • Z Formula Units: 8
  • Density: ρ = 2.78 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1923205

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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